- InChI
- InChI=1S/C14H24O4/c1-5-12(4)18-14(16)9-8-13(15)17-10-6-7-11(2)3/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
- InChI Key
- PSNXVANBOBEQMF-CMDGGOBGSA-N
- Formula
- C14H24O4
- SMILES
- CCC(C)OC(=O)C=CC(=O)OCCCC(C)C
- Molecular Weight1
- 256.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -897.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.864 | Crippen Calculated Property | |
| McVol | 218.700 | ml/mol | McGowan Calculated Property |
| Inp | [1677.00; 1677.00] |
|
|
| Inp | 1677.00 | NIST | |
| Inp | 1677.00 | NIST | |
| Tboil | 538.79 | K | Relay (1.0) Calculated Property |
| Tfus | 247.08 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [320.52; 728.31] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.34340e+01 | |||
| Coefficient B | 1.25608e+00 | |||
| Coefficient C | -6.38800e-04 | |||
| Coefficient D | 8.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 320.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 391.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 455.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 513.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 563.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 608.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 646.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 679.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 706.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 728.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061580; 0.0001125] | Pa×s | [297.12; 575.14] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.33695e+01 | |||
| Coefficient B | 2.46000e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 297.12 | |||
| Temperature range, max. | 575.14 | |||
| η | 0.0061580 | Pa×s | 297.12 | Calculated Property |
| η | 0.0028236 | Pa×s | 328.01 | Calculated Property |
| η | 0.0014807 | Pa×s | 358.90 | Calculated Property |
| η | 0.0008601 | Pa×s | 389.79 | Calculated Property |
| η | 0.0005411 | Pa×s | 420.68 | Calculated Property |
| η | 0.0003627 | Pa×s | 451.57 | Calculated Property |
| η | 0.0002559 | Pa×s | 482.46 | Calculated Property |
| η | 0.0001883 | Pa×s | 513.35 | Calculated Property |
| η | 0.0001435 | Pa×s | 544.25 | Calculated Property |
| η | 0.0001125 | Pa×s | 575.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-butyl isohexyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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